4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[[2-ethenyliminobut-3-enyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]butanamide

C36H41N7O2 — CID 168968674

IUPAC4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[[2-ethenyliminobut-3-enyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]butanamide
SMILESC=C/N=C(\C=C)CN(Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(OCCCC(N)=O)c1)Cc1ccccn1
InChIInChI=1S/C36H41N7O2/c1-3-31(38-4-2)25-42(26-32-12-5-8-16-39-32)23-29-20-30(22-35(21-29)45-19-11-15-36(37)44)24-43(27-33-13-6-9-17-40-33)28-34-14-7-10-18-41-34/h3-10,12-14,16-18,20-22H,1-2,11,15,19,23-28H2,(H2,37,44)/b38-31+
InChIKeyUYNMXUCRANSMJW-KPITYXSVSA-N
MW603.77 g/mol
LogP5.49
Rot. Bonds19

About 4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[[2-ethenyliminobut-3-enyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]butanamide

4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[[2-ethenyliminobut-3-enyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]butanamide (PubChem CID 168968674) has the molecular formula C36H41N7O2 and a molecular weight of 603.77 g/mol. Its IUPAC name is 4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[[2-ethenyliminobut-3-enyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]butanamide.

Molecular Properties

Compound Name4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[[2-ethenyliminobut-3-enyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]butanamide
PubChem CID168968674
Molecular FormulaC36H41N7O2
Molecular Weight603.77 g/mol
Exact Mass603.33
IUPAC Name4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[[2-ethenyliminobut-3-enyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]butanamide
SMILESC=C/N=C(\C=C)CN(Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(OCCCC(N)=O)c1)Cc1ccccn1
InChIInChI=1S/C36H41N7O2/c1-3-31(38-4-2)25-42(26-32-12-5-8-16-39-32)23-29-20-30(22-35(21-29)45-19-11-15-36(37)44)24-43(27-33-13-6-9-17-40-33)28-34-14-7-10-18-41-34/h3-10,12-14,16-18,20-22H,1-2,11,15,19,23-28H2,(H2,37,44)/b38-31+
InChIKeyUYNMXUCRANSMJW-KPITYXSVSA-N
XLogP5.49
TPSA109.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.77
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 9-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-4-oxononanoate
CID 159619758
6-[3,5-bis[[3,5-bis[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl]phenoxy]methyl]phenoxy]hexan-1-amine;zinc
CID 165382399
4-[3,5-bis[[pyridin-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]butan-1-amine
CID 167528390
2-[(3-aminophenyl)methyl-(pyridin-2-ylmethyl)amino]acetamide
CID 43461218
N-[[3,5-bis[[benzyl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 101191424
N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[(4-fluorobenzoyl)amino]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-fluorobenzamide
CID 162509957
3-ethenylimino-N-(2-pyridin-2-ylethyl)pent-4-en-1-amine
CID 144713805
zinc 9-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylnonan-4-one
CID 162300896
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]-N-[(4-phenylphenyl)methyl]carbamate
CID 162509989
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide
CID 163942610
methyl 4-[[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-5-[[[6-(2-oxoheptyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]methyl]benzoate
CID 163595303

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[[2-ethenyliminobut-3-enyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]butanamide?
The IUPAC name of 4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[[2-ethenyliminobut-3-enyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]butanamide (CID 168968674) is 4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[[2-ethenyliminobut-3-enyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]butanamide.
What is the SMILES notation for 4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[[2-ethenyliminobut-3-enyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]butanamide?
The canonical SMILES for 4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[[2-ethenyliminobut-3-enyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]butanamide is C=C/N=C(\C=C)CN(Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(OCCCC(N)=O)c1)Cc1ccccn1.
What is the InChIKey of 4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[[2-ethenyliminobut-3-enyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]butanamide?
The InChIKey is UYNMXUCRANSMJW-KPITYXSVSA-N. The full InChI is InChI=1S/C36H41N7O2/c1-3-31(38-4-2)25-42(26-32-12-5-8-16-39-32)23-29-20-30(22-35(21-29)45-19-11-15-36(37)44)24-43(27-33-13-6-9-17-40-33)28-34-14-7-10-18-41-34/h3-10,12-14,16-18,20-22H,1-2,11,15,19,23-28H2,(H2,37,44)/b38-31+.
What are the key properties of 4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[[2-ethenyliminobut-3-enyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]butanamide?
4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[[2-ethenyliminobut-3-enyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]butanamide has a molecular weight of 603.77 g/mol, XLogP of 5.49, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[[2-ethenyliminobut-3-enyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]butanamide is sourced from PubChem (CID 168968674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).